CID 16061311

Oh-demethylspheroidenone

Structural Information

Molecular Formula
C40H58O3
SMILES
C/C(=C\CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C(C)(C)O)/C)/C)/CCCC(C)(C)O
InChI
InChI=1S/C40H58O3/c1-32(20-13-22-34(3)24-15-26-36(5)28-17-31-39(7,8)42)18-11-12-19-33(2)21-14-23-35(4)25-16-27-37(6)29-30-38(41)40(9,10)43/h11-14,16,18-23,25-27,29-30,42-43H,15,17,24,28,31H2,1-10H3/b12-11+,20-13+,21-14+,25-16+,30-29+,32-18+,33-19+,34-22+,35-23+,36-26+,37-27+
InChIKey
UTZGCTOXYQFFGV-SNBADKMOSA-N
Compound name
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,31-dihydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.4386 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.44588 229.9
[M+Na]+ 609.42782 241.4
[M-H]- 585.43132 232.1
[M+NH4]+ 604.47242 241.0
[M+K]+ 625.40176 245.3
[M+H-H2O]+ 569.43586 227.8
[M+HCOO]- 631.43680 229.6
[M+CH3COO]- 645.45245 256.9
[M+Na-2H]- 607.41327 221.4
[M]+ 586.43805 229.9
[M]- 586.43915 229.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.